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3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine

C32H42N10 — CID 135731684

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine
SMILESCC/N=c1\ncn(Cc2ccccc2)c2nc(C(C)C)[nH]c12.CCn1cn/c(=N\C2CCCC2)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C17H21N5.C15H21N5/c1-4-18-16-14-17(21-15(20-14)12(2)3)22(11-19-16)10-13-8-6-5-7-9-13;1-2-20-9-16-14(17-11-5-3-4-6-11)12-15(20)19-13(18-12)10-7-8-10/h5-9,11-12H,4,10H2,1-3H3,(H,20,21);9-11H,2-8H2,1H3,(H,18,19)/b18-16-;17-14-
InChIKeyCZAJWJNIZUNEEM-BBIIHNRQSA-N
MW566.76 g/mol
LogP5.35
Rot. Bonds7

About 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine

3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine (PubChem CID 135731684) has the molecular formula C32H42N10 and a molecular weight of 566.76 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine
PubChem CID135731684
Molecular FormulaC32H42N10
Molecular Weight566.76 g/mol
Exact Mass566.36
IUPAC Name3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine
SMILESCC/N=c1\ncn(Cc2ccccc2)c2nc(C(C)C)[nH]c12.CCn1cn/c(=N\C2CCCC2)c2[nH]c(C3CC3)nc21
InChIInChI=1S/C17H21N5.C15H21N5/c1-4-18-16-14-17(21-15(20-14)12(2)3)22(11-19-16)10-13-8-6-5-7-9-13;1-2-20-9-16-14(17-11-5-3-4-6-11)12-15(20)19-13(18-12)10-7-8-10/h5-9,11-12H,4,10H2,1-3H3,(H,20,21);9-11H,2-8H2,1H3,(H,18,19)/b18-16-;17-14-
InChIKeyCZAJWJNIZUNEEM-BBIIHNRQSA-N
XLogP5.35
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine?
The IUPAC name of 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine (CID 135731684) is 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine.
What is the SMILES notation for 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine?
The canonical SMILES for 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine is CC/N=c1\ncn(Cc2ccccc2)c2nc(C(C)C)[nH]c12.CCn1cn/c(=N\C2CCCC2)c2[nH]c(C3CC3)nc21.
What is the InChIKey of 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine?
The InChIKey is CZAJWJNIZUNEEM-BBIIHNRQSA-N. The full InChI is InChI=1S/C17H21N5.C15H21N5/c1-4-18-16-14-17(21-15(20-14)12(2)3)22(11-19-16)10-13-8-6-5-7-9-13;1-2-20-9-16-14(17-11-5-3-4-6-11)12-15(20)19-13(18-12)10-7-8-10/h5-9,11-12H,4,10H2,1-3H3,(H,20,21);9-11H,2-8H2,1H3,(H,18,19)/b18-16-;17-14-.
What are the key properties of 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine?
3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine has a molecular weight of 566.76 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-8-propan-2-yl-7H-purin-6-imine;N-cyclopentyl-8-cyclopropyl-3-ethyl-7H-purin-6-imine is sourced from PubChem (CID 135731684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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